ethyl 2-[3-[(1S)-2-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2,4-oxadiazol-5-yl]acetate

C20H27N3O6 — CID 135255098

IUPACethyl 2-[3-[(1S)-2-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2,4-oxadiazol-5-yl]acetate
SMILESCCOC(=O)Cc1nc([C@H](Cc2ccc(OC)cc2)NC(=O)OC(C)(C)C)no1
InChIInChI=1S/C20H27N3O6/c1-6-27-17(24)12-16-22-18(23-29-16)15(21-19(25)28-20(2,3)4)11-13-7-9-14(26-5)10-8-13/h7-10,15H,6,11-12H2,1-5H3,(H,21,25)/t15-/m0/s1
InChIKeyGLLORSKDSNJALW-HNNXBMFYSA-N
MW405.45 g/mol
LogP2.99
Rot. Bonds8

About ethyl 2-[3-[(1S)-2-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2,4-oxadiazol-5-yl]acetate

ethyl 2-[3-[(1S)-2-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2,4-oxadiazol-5-yl]acetate (PubChem CID 135255098) has the molecular formula C20H27N3O6 and a molecular weight of 405.45 g/mol. Its IUPAC name is ethyl 2-[3-[(1S)-2-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2,4-oxadiazol-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[(1S)-2-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2,4-oxadiazol-5-yl]acetate
PubChem CID135255098
Molecular FormulaC20H27N3O6
Molecular Weight405.45 g/mol
Exact Mass405.19
IUPAC Nameethyl 2-[3-[(1S)-2-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2,4-oxadiazol-5-yl]acetate
SMILESCCOC(=O)Cc1nc([C@H](Cc2ccc(OC)cc2)NC(=O)OC(C)(C)C)no1
InChIInChI=1S/C20H27N3O6/c1-6-27-17(24)12-16-22-18(23-29-16)15(21-19(25)28-20(2,3)4)11-13-7-9-14(26-5)10-8-13/h7-10,15H,6,11-12H2,1-5H3,(H,21,25)/t15-/m0/s1
InChIKeyGLLORSKDSNJALW-HNNXBMFYSA-N
XLogP2.99
TPSA112.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(1S)-2-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2,4-oxadiazol-5-yl]acetate?
The IUPAC name of ethyl 2-[3-[(1S)-2-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2,4-oxadiazol-5-yl]acetate (CID 135255098) is ethyl 2-[3-[(1S)-2-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2,4-oxadiazol-5-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[(1S)-2-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2,4-oxadiazol-5-yl]acetate?
The canonical SMILES for ethyl 2-[3-[(1S)-2-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2,4-oxadiazol-5-yl]acetate is CCOC(=O)Cc1nc([C@H](Cc2ccc(OC)cc2)NC(=O)OC(C)(C)C)no1.
What is the InChIKey of ethyl 2-[3-[(1S)-2-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2,4-oxadiazol-5-yl]acetate?
The InChIKey is GLLORSKDSNJALW-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H27N3O6/c1-6-27-17(24)12-16-22-18(23-29-16)15(21-19(25)28-20(2,3)4)11-13-7-9-14(26-5)10-8-13/h7-10,15H,6,11-12H2,1-5H3,(H,21,25)/t15-/m0/s1.
What are the key properties of ethyl 2-[3-[(1S)-2-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2,4-oxadiazol-5-yl]acetate?
ethyl 2-[3-[(1S)-2-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2,4-oxadiazol-5-yl]acetate has a molecular weight of 405.45 g/mol, XLogP of 2.99, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(1S)-2-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2,4-oxadiazol-5-yl]acetate is sourced from PubChem (CID 135255098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).